Chemoinformaics analysis of Duroquinone
Molecular Weight | 164.204 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -2.162 | nHRing | 0 |
Solubility: LogP | 2.374 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 26.3055 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.549 |
Synth | 3.653 |
Natural Product Likeliness | 0.615 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.963 |
MDCK | 0.0000117 |
BBB | 0.105 |
PPB | 0.940686 |
VDSS | 0.865 |
FU | 0.0543453 |
CYP1A2-inh | 0.926 |
CYP1A2-sub | 0.839 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.463 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.327 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.18 |
CL | 13.528 |
T12 | 0.816 |
hERG | 0.004 |
Ames | 0.243 |
ROA | 0.618 |
SkinSen | 0.868 |
Carcinogencity | 0.412 |
EI | 0.936 |
Respiratory | 0.815 |
NR-Aromatase | 0.386 |
Antiviral | No |
Prediction | 0.917731 |